GENERAL INFO

Title: 000027298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1451.71077880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7790 1.2780 0.3230 4.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5150 -92.7595 -95.4700 -6.1040 -1.4166 0.1760

JOB |

Energies

Energy Value Units
SCF Done: -1451.71077352 Eh
Zero-point correction 0.155059 Eh
Thermal correction to Energy 0.167256 Eh
Thermal correction to Enthalpy 0.168200 Eh
Thermal correction to Gibbs Free Energy 0.115265 Eh
Sum of electronic and zero-point Energies -1451.555715 Eh
Sum of electronic and thermal Energies -1451.543517 Eh
Sum of electronic and thermal Enthalpies -1451.542573 Eh
Sum of electronic and thermal Free Energies -1451.595508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7578 1.3329 0.3488 4.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2873 -92.8086 -95.4463 -6.5563 -1.5311 0.1955

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